2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde

C12H15FO2 — CID 83885042

IUPAC2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde
SMILESCC(C)OCc1ccc(F)cc1CC=O
InChIInChI=1S/C12H15FO2/c1-9(2)15-8-11-3-4-12(13)7-10(11)5-6-14/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyNVHVQVHWJIZTMG-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.49
Rot. Bonds5

About 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde

2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde (PubChem CID 83885042) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde
PubChem CID83885042
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde
SMILESCC(C)OCc1ccc(F)cc1CC=O
InChIInChI=1S/C12H15FO2/c1-9(2)15-8-11-3-4-12(13)7-10(11)5-6-14/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyNVHVQVHWJIZTMG-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[5-fluoro-2-(methoxymethyl)phenyl]acetaldehyde
CID 83876007
1,4-difluoro-2-(propan-2-yloxymethyl)benzene
CID 58479340
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-(2-ethoxy-5-fluorophenyl)acetaldehyde
CID 83876013
2-(5-fluoro-2-hydroxyphenyl)acetaldehyde
CID 87254004
2-(5-fluoro-2-sulfanylphenyl)acetaldehyde
CID 87632015
1-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methyl]-2-phenylhydrazine
CID 169385064
2-[5-fluoro-2-(trifluoromethyl)phenyl]acetaldehyde
CID 53403700
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal
CID 174481203
[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]methanamine
CID 102980854
2-(4-methyl-2-propan-2-yloxyphenyl)acetaldehyde
CID 83878089

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde (CID 83885042) is 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde is CC(C)OCc1ccc(F)cc1CC=O.
What is the InChIKey of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde?
The InChIKey is NVHVQVHWJIZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-9(2)15-8-11-3-4-12(13)7-10(11)5-6-14/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde?
2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde has a molecular weight of 210.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde is sourced from PubChem (CID 83885042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).